1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one

C21H24N6O3S — CID 10365970

IUPAC1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(-c3cccnc3NCCCN3CCCC3=O)n2)cc1
InChIInChI=1S/C21H24N6O3S/c1-31(29,30)16-9-7-15(8-10-16)19-24-21(26-25-19)17-5-2-11-22-20(17)23-12-4-14-27-13-3-6-18(27)28/h2,5,7-11H,3-4,6,12-14H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyCHIFURWSLRAUJN-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.36
Rot. Bonds8

About 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one

1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one (PubChem CID 10365970) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one
PubChem CID10365970
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(-c3cccnc3NCCCN3CCCC3=O)n2)cc1
InChIInChI=1S/C21H24N6O3S/c1-31(29,30)16-9-7-15(8-10-16)19-24-21(26-25-19)17-5-2-11-22-20(17)23-12-4-14-27-13-3-6-18(27)28/h2,5,7-11H,3-4,6,12-14H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyCHIFURWSLRAUJN-UHFFFAOYSA-N
XLogP2.36
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 117081234
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1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one (CID 10365970) is 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(-c2n[nH]c(-c3cccnc3NCCCN3CCCC3=O)n2)cc1.
What is the InChIKey of 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
The InChIKey is CHIFURWSLRAUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-31(29,30)16-9-7-15(8-10-16)19-24-21(26-25-19)17-5-2-11-22-20(17)23-12-4-14-27-13-3-6-18(27)28/h2,5,7-11H,3-4,6,12-14H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one?
1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one has a molecular weight of 440.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[3-(4-methylsulfonylphenyl)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 10365970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).